This talk will focus on the current and future efforts in our lab to help target the molecular search spaces available to experimental chemists through computational methods. The first part of the talk will focus on the use of computational chemistry to aid in the discovery of new, selective catalysts for deuteration reactions. The ability to selectively deuterate a range of substrates is of particular importance for the pharmaceutical industry and the development of novel catalysts for this purpose is a key priority. The approach outlined in the talk will demonstrate how computataional chemistry can be used to significantly accelerate this development process, while also reducing cost.
The second part of the talk will focus on the future devlopment of organic photovoltaic (OPV) devices. Results from the our efforts in screening new donor molecules to minimise synthetic efforts will be discussed along with the advantages and drawbacks of this approach. Moreover, the future directions and challenges in focussing on acceptors molecules for these devices will also be explored.
The third and final part of the talk will discuss our latest results in our efforts to discover new peptide gelators with desirable properties. Our approach involves rapidly assessing thousands of potential peptides through computational methods to identify peptides of interest for synthesis and characterization. The ability to assess thousands of different peptides for their self-assembly potential also leads to the emergence of principles which can be employed for the design of more complex peptide systems.
You can find out more about Dr. Tuttle's research HERE